USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= -0.262 (180deg=-1.15) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.114 11.096 -6.898 1.00 0.00 C HETATM 2 O ACE A 1 -7.474 11.080 -5.721 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.501 12.321 -7.486 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.495 12.092 -7.838 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.108 12.666 -8.323 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.451 13.103 -6.728 1.00 0.00 H new ATOM 7 N ILE A 2 -7.230 10.073 -7.731 1.00 0.00 N ATOM 8 CA ILE A 2 -7.810 8.814 -7.295 1.00 0.00 C ATOM 9 C ILE A 2 -6.963 7.656 -7.826 1.00 0.00 C ATOM 10 O ILE A 2 -7.495 6.699 -8.387 1.00 0.00 O ATOM 11 CB ILE A 2 -9.284 8.734 -7.700 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.448 8.921 -9.210 1.00 0.00 C ATOM 13 CG2 ILE A 2 -10.125 9.734 -6.903 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.160 10.366 -9.618 1.00 0.00 C ATOM 0 H ILE A 2 -6.932 10.090 -8.706 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.798 8.746 -6.207 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.653 7.737 -7.458 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.772 8.249 -9.739 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.462 8.651 -9.505 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.168 9.658 -7.209 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -10.042 9.513 -5.839 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.764 10.745 -7.092 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.284 10.471 -10.696 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.853 11.034 -9.106 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.137 10.625 -9.343 1.00 0.00 H new ATOM 25 N TRP A 3 -5.659 7.780 -7.629 1.00 0.00 N ATOM 26 CA TRP A 3 -4.733 6.754 -8.081 1.00 0.00 C ATOM 27 C TRP A 3 -5.033 5.471 -7.305 1.00 0.00 C ATOM 28 O TRP A 3 -5.622 5.517 -6.227 1.00 0.00 O ATOM 29 CB TRP A 3 -3.283 7.220 -7.929 1.00 0.00 C ATOM 30 CG TRP A 3 -2.706 7.879 -9.184 1.00 0.00 C ATOM 31 CD1 TRP A 3 -2.050 9.044 -9.277 1.00 0.00 C ATOM 32 CD2 TRP A 3 -2.761 7.361 -10.529 1.00 0.00 C ATOM 33 NE1 TRP A 3 -1.679 9.313 -10.578 1.00 0.00 N ATOM 34 CE2 TRP A 3 -2.125 8.257 -11.365 1.00 0.00 C ATOM 35 CE3 TRP A 3 -3.329 6.174 -11.026 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -1.998 8.061 -12.745 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -3.192 5.993 -12.407 1.00 0.00 C ATOM 38 CH2 TRP A 3 -2.555 6.885 -13.261 1.00 0.00 C ATOM 0 H TRP A 3 -5.221 8.575 -7.163 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.866 6.556 -9.145 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.224 7.926 -7.101 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.663 6.364 -7.663 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.838 9.691 -8.439 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.171 10.135 -10.903 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.831 5.459 -10.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.497 8.779 -13.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.611 5.097 -12.840 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.490 6.672 -14.318 1.00 0.00 H new ATOM 48 N GLY A 4 -4.613 4.355 -7.884 1.00 0.00 N ATOM 49 CA GLY A 4 -4.830 3.061 -7.260 1.00 0.00 C ATOM 50 C GLY A 4 -4.073 2.958 -5.935 1.00 0.00 C ATOM 51 O GLY A 4 -4.360 2.084 -5.119 1.00 0.00 O ATOM 0 H GLY A 4 -4.124 4.321 -8.778 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.896 2.911 -7.087 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.502 2.269 -7.933 1.00 0.00 H new ATOM 55 N CYS A 5 -3.121 3.862 -5.762 1.00 0.00 N ATOM 56 CA CYS A 5 -2.320 3.884 -4.550 1.00 0.00 C ATOM 57 C CYS A 5 -2.699 5.128 -3.746 1.00 0.00 C ATOM 58 O CYS A 5 -2.888 6.221 -4.279 1.00 0.00 O ATOM 59 CB CYS A 5 -0.822 3.840 -4.861 1.00 0.00 C ATOM 60 SG CYS A 5 0.144 2.688 -3.818 1.00 0.00 S ATOM 0 H CYS A 5 -2.886 4.585 -6.441 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.528 2.993 -3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.690 3.559 -5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.412 4.843 -4.746 1.00 0.00 H new HETATM 64 N B3S A 6 -2.811 4.937 -2.426 1.00 0.00 N HETATM 65 OD B3S A 6 -4.733 4.674 -0.386 1.00 0.00 O HETATM 66 CG B3S A 6 -3.613 5.531 -0.149 1.00 0.00 C HETATM 67 CB B3S A 6 -2.972 6.049 -1.459 1.00 0.00 C HETATM 68 CA B3S A 6 -1.599 6.713 -1.183 1.00 0.00 C HETATM 69 C B3S A 6 -0.567 5.839 -0.464 1.00 0.00 C HETATM 70 O B3S A 6 -0.029 6.280 0.551 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.863 4.991 0.429 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.932 6.380 0.456 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.101 4.372 0.471 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.636 6.801 -1.885 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.175 7.035 -2.134 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.764 7.611 -0.588 1.00 0.00 H new HETATM 0 H B3S A 6 -3.110 3.995 -2.174 1.00 0.00 H new ATOM 77 N GLY A 7 -0.308 4.653 -0.995 1.00 0.00 N ATOM 78 CA GLY A 7 0.667 3.760 -0.394 1.00 0.00 C ATOM 79 C GLY A 7 2.093 4.265 -0.629 1.00 0.00 C ATOM 80 O GLY A 7 2.871 3.629 -1.338 1.00 0.00 O ATOM 0 H GLY A 7 -0.757 4.290 -1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.479 3.678 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.558 2.760 -0.815 1.00 0.00 H new ATOM 84 N LYS A 8 2.390 5.404 -0.022 1.00 0.00 N ATOM 85 CA LYS A 8 3.707 6.002 -0.158 1.00 0.00 C ATOM 86 C LYS A 8 4.731 5.146 0.592 1.00 0.00 C ATOM 87 O LYS A 8 5.411 5.632 1.494 1.00 0.00 O ATOM 88 CB LYS A 8 3.682 7.464 0.293 1.00 0.00 C ATOM 89 CG LYS A 8 3.212 8.379 -0.839 1.00 0.00 C ATOM 90 CD LYS A 8 4.402 8.919 -1.636 1.00 0.00 C ATOM 91 CE LYS A 8 4.789 10.321 -1.162 1.00 0.00 C ATOM 92 NZ LYS A 8 3.654 11.256 -1.328 1.00 0.00 N ATOM 0 H LYS A 8 1.742 5.929 0.565 1.00 0.00 H new ATOM 0 HA LYS A 8 4.010 6.020 -1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.019 7.572 1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.678 7.765 0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.544 7.829 -1.503 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.639 9.209 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.253 8.247 -1.526 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.152 8.946 -2.697 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.090 10.287 -0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.648 10.679 -1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.016 12.205 -1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.043 10.926 -2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.104 11.295 -0.446 1.00 0.00 H new ATOM 101 N LEU A 9 4.807 3.886 0.189 1.00 0.00 N ATOM 102 CA LEU A 9 5.735 2.957 0.811 1.00 0.00 C ATOM 103 C LEU A 9 5.863 1.708 -0.063 1.00 0.00 C ATOM 104 O LEU A 9 6.970 1.294 -0.403 1.00 0.00 O ATOM 105 CB LEU A 9 5.312 2.659 2.251 1.00 0.00 C ATOM 106 CG LEU A 9 5.779 1.320 2.824 1.00 0.00 C ATOM 107 CD1 LEU A 9 4.690 0.253 2.681 1.00 0.00 C ATOM 108 CD2 LEU A 9 7.098 0.880 2.186 1.00 0.00 C ATOM 0 H LEU A 9 4.241 3.487 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 9 6.728 3.401 0.881 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.688 3.457 2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.224 2.694 2.304 1.00 0.00 H new ATOM 0 HG LEU A 9 5.965 1.451 3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.047 -0.689 3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.797 0.571 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.450 0.117 1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.407 -0.075 2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.963 0.771 1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.865 1.630 2.382 1.00 0.00 H new ATOM 119 N ILE A 10 4.713 1.143 -0.403 1.00 0.00 N ATOM 120 CA ILE A 10 4.683 -0.051 -1.232 1.00 0.00 C ATOM 121 C ILE A 10 3.341 -0.124 -1.962 1.00 0.00 C ATOM 122 O ILE A 10 2.309 -0.392 -1.349 1.00 0.00 O ATOM 123 CB ILE A 10 4.995 -1.293 -0.393 1.00 0.00 C ATOM 124 CG1 ILE A 10 6.458 -1.713 -0.561 1.00 0.00 C ATOM 125 CG2 ILE A 10 4.030 -2.433 -0.723 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.750 -2.115 -2.007 1.00 0.00 C ATOM 0 H ILE A 10 3.796 1.489 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 10 5.460 -0.006 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 10 4.850 -1.042 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.112 -0.891 -0.269 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.679 -2.548 0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.273 -3.303 -0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.008 -2.117 -0.513 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.120 -2.692 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.796 -2.409 -2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.112 -2.953 -2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.551 -1.270 -2.667 1.00 0.00 H new ATOM 137 N CYS A 11 3.398 0.119 -3.264 1.00 0.00 N ATOM 138 CA CYS A 11 2.201 0.084 -4.085 1.00 0.00 C ATOM 139 C CYS A 11 1.992 -1.353 -4.568 1.00 0.00 C ATOM 140 O CYS A 11 1.740 -1.583 -5.750 1.00 0.00 O ATOM 141 CB CYS A 11 2.285 1.072 -5.251 1.00 0.00 C ATOM 142 SG CYS A 11 1.997 2.821 -4.797 1.00 0.00 S ATOM 0 H CYS A 11 4.256 0.341 -3.770 1.00 0.00 H new ATOM 0 HA CYS A 11 1.341 0.396 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.270 0.988 -5.710 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.555 0.783 -6.007 1.00 0.00 H new ATOM 146 N THR A 12 2.102 -2.281 -3.629 1.00 0.00 N ATOM 147 CA THR A 12 1.929 -3.689 -3.945 1.00 0.00 C ATOM 148 C THR A 12 1.739 -4.502 -2.663 1.00 0.00 C ATOM 149 O THR A 12 1.951 -3.993 -1.563 1.00 0.00 O ATOM 150 CB THR A 12 3.130 -4.138 -4.778 1.00 0.00 C ATOM 151 OG1 THR A 12 2.572 -5.026 -5.742 1.00 0.00 O ATOM 152 CG2 THR A 12 4.100 -5.014 -3.982 1.00 0.00 C ATOM 0 H THR A 12 2.309 -2.086 -2.649 1.00 0.00 H new ATOM 0 HA THR A 12 1.028 -3.855 -4.535 1.00 0.00 H new ATOM 0 HB THR A 12 3.658 -3.262 -5.155 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.283 -5.363 -6.326 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.934 -5.305 -4.620 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.476 -4.455 -3.125 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.581 -5.907 -3.633 1.00 0.00 H new ATOM 160 N THR A 13 1.343 -5.753 -2.848 1.00 0.00 N ATOM 161 CA THR A 13 1.122 -6.642 -1.720 1.00 0.00 C ATOM 162 C THR A 13 1.130 -8.101 -2.182 1.00 0.00 C ATOM 163 O THR A 13 0.074 -8.708 -2.355 1.00 0.00 O ATOM 164 CB THR A 13 -0.185 -6.228 -1.039 1.00 0.00 C ATOM 165 OG1 THR A 13 -1.028 -5.833 -2.118 1.00 0.00 O ATOM 166 CG2 THR A 13 -0.031 -4.957 -0.202 1.00 0.00 C ATOM 0 H THR A 13 1.170 -6.172 -3.762 1.00 0.00 H new ATOM 0 HA THR A 13 1.926 -6.560 -0.989 1.00 0.00 H new ATOM 0 HB THR A 13 -0.537 -7.041 -0.404 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.898 -5.551 -1.767 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.986 -4.707 0.259 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.715 -5.121 0.575 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.288 -4.135 -0.843 1.00 0.00 H new ATOM 174 N ALA A 14 2.334 -8.622 -2.367 1.00 0.00 N ATOM 175 CA ALA A 14 2.495 -9.999 -2.805 1.00 0.00 C ATOM 176 C ALA A 14 2.533 -10.917 -1.582 1.00 0.00 C ATOM 177 O ALA A 14 3.017 -10.524 -0.522 1.00 0.00 O ATOM 178 CB ALA A 14 3.755 -10.117 -3.665 1.00 0.00 C ATOM 0 H ALA A 14 3.208 -8.116 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 14 1.651 -10.308 -3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.876 -11.149 -3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.663 -9.468 -4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.624 -9.818 -3.079 1.00 0.00 H new TER 184 ALA A 14